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DPA-2:a large atomic model as a multitask learner

npj Computational Materials 2024年第1期10卷 185-199页

作者： Duo Zhang Xinzijian Liu Xiangyu Zhang Chengqian Zhang Chun Cai Hangrui Bi Yiming Du Xuejian Qin Anyang Peng Jiameng Huang Bowen Li Yifan Shan Jinzhe Zeng Yuzhi Zhang Siyuan Liu Yifan Li Junhan Chang Xinyan Wang Shuo Zhou Jianchuan Liu Xiaoshan Luo Zhenyu Wang Wanrun Jiang Jing Wu Yudi Yang Jiyuan Yang Manyi Yang Fu-Qiang Gong Linshuang Zhang Mengchao Shi Fu-Zhi Dai Darrin M.York Shi Liu Tong Zhu Zhicheng Zhong Jian Lv Jun Cheng Weile Jia Mohan Chen Guolin Ke Weinan E Linfeng Zhang Han Wang AI for Science Institute BeijingP.R.China DP Technology BeijingP.R.China Academy for Advanced Interdisciplinary Studies Peking UniversityBeijingP.R.China State Key Lab of Processors Institute of Computing TechnologyChinese Academy of SciencesBeijingP.R.China University of Chinese Academy of Sciences BeijingP.R.China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingP.R.China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingboP.R.China CAS Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of SciencesNingboP.R.China School of Electronics Engineering and Computer Science Peking UniversityBeijingP.R.China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghaiP.R.China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine and Department of Chemistry and Chemical BiologyRutgers UniversityPiscatawayNJUSA Department of Chemistry Princeton UniversityPrincetonNJUSA College of Chemistry and Molecular Engineering Peking UniversityBeijingP.R.China Yuanpei College Peking UniversityBeijingP.R.China School of Electrical Engineering and Electronic Information Xihua UniversityChengduP.R.China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchunP.R.China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchunP.R.China International Center of Future Science Jilin UniversityChangchunP.R.China Key Laboratory for Quantum Materialsof Zhejiang Province Department of PhysicsSchool of ScienceWestlake UniversityHangzhouP.R.China Atomistic Simulations Italian Institute of TechnologyGenovaItaly State Key Laboratory of Physical Chemistry of Solid Surface iChEMCollege of Chemistry and Chemical EngineeringXiame

The rapid advancements in artificial intelligence(AI)are catalyzing transformative changes in atomic modeling,simulation,and ***-driven potential energy models havedemonstrated the capability to conduct large-scale,long-duration simulations with the accuracy of ab initio electronic structure ***,the model generation process remains a bottleneck for large-scale *** propose a shift towards a model-centric ecosystem,wherein a large atomic model(LAM),pretrained across multiple disciplines,can be efficiently fine-tuned and distilled for various downstream tasks,thereby establishing a new framework for molecular *** this study,we introduce the DPA-2 architecture as a prototype for ***-trained on a diverse array of chemical and materials systemsusing a multi-task approach,DPA-2demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning *** approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.

关键词： DPA establishing thereby

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NTIRE 2021 challenge on video super-resolution

arXiv

引用

arXiv 2021年

作者： Son, Sanghyun Lee, Suyoung Nah, Seungjun Timofte, Radu Lee, Kyoung Mu Chan, Kelvin C.K. Zhou, Shangchen Xu, Xiangyu Loy, Chen Change Jiang, Boyuan Lin, Chuming Dong, Yuchun Luo, Donghao Chu, Wenqing Ji, Xiaozhong Yang, Siqian Tai, Ying Wang, Chengjie Li, Jilin Huang, Feiyue Chen, Chengpeng Chu, Xiaojie Zhang, Jie Lu, Xin Chen, Liangyu Lin, Jing Du, Guodong Hao, Jia Zou, Xueyi Zhang, Qi Jiang, Lielin Li, Xin Zheng, He Liu, Fanglong He, Dongliang Li, Fu Dang, Qingqing Yi, Peng Wang, Zhongyuan Jiang, Kui Jiang, Junjun Ma, Jiayi Chen, Yuxiang Wang, Yutong Liu, Ting Sun, Qichao Liang, Huanwei Li, Yiming Li, Zekun Ruan, Zhubo Shang, Fanjie Guo, Chen Li, Haining Luo, Renjun Shen, Longjie Zafirouli, Kassiani Karageorgos, Konstantinos Konstantoudakis, Konstantinos Dimou, Anastasios Daras, Petros Song, Xiaowei Zhuo, Xu Liu, Hanxi Guo, Mengxi Li, Junlin Li, Yu Zhu, Ye Wang, Qing Zhao, Shijie Sun, Xiaopeng Zhan, Gen Xie, Tangxin Jia, Yu Lu, Yunhua Zhang, Wenhao Sun, Mengdi Michelini, Pablo Navarrete Zhang, Xueheng Jiang, Hao Chen, Zhiyu Chen, Li Xiong, Zhiwei Xiao, Zeyu Xu, Ruikang Cheng, Zhen Fu, Xueyang Song, Fenglong Luo, Zhipeng Yao, Yuehan Dutta, Saikat Shah, Nisarg A. Das, Sourya Dipta Zhao, Peng Shi, Yukai Liu, Hongying Shang, Fanhua Liu, Yuanyuan Chen, Fei Yu, Fangxu Gao, Ruisheng Bai, Yixin Heo, Jeonghwan Yue, Shijie Li, Chenghua Li, Jinjing Zheng, Qian Gang, Ruipeng Song, Ruixia Wee, Seungwoo Jeong, Jechang Li, Chen Wen, Geyingjie Chai, Xinning Song, Li Department of ECE ASRI SNU Korea Republic of Computer Vision Lab ETH Zurich Switzerland S-Lab Nanyang Technological University Singapore YouTu Lab Tencent East China Normal University China Megvii Peking University China Fudan University China Noah's Ark Lab Huawei Canada Technologies Co. Ltd Baidu Inc National Engineering Research Center for Multimedia Software Wuhan University China School of Computer Science and Technology Harbin Institute of Technology China Electronic Information School Wuhan University China School of Computer Science and Engineering University of Electronic Science and Technology of China China MTlab Meitu Inc Xidian university China ITI CERTH Greece Southeast University China Tencent PCG South China University of Technology China ByteDance Sun Yat-Sen University China Electronic Technology Cyber Security Co. Ltd. AIoT R&D Centre BOE Technology Group Co. Ltd. Shanghai Jiao Tong University China University of Science and Technology of China China Huawei Noah's Ark Lab DeepBlue Technology Shanghai Co. Ltd Indian Institute of Technology Madras India Indian Institute of Technology Jodhpur India Jadavpur University India Xidian University China Hanyang University Korea Republic of NCUT China CASIA China CUC China NRTA China

Super-Resolution (SR) is a fundamental computer vision task that aims to obtain a high-resolution clean image from the given low-resolution counterpart. This paper reviews the NTIRE 2021 Challenge on Video Super-Resolution. We present evaluation results from two competition tracks as well as the proposed solutions. Track 1 aims to develop conventional video SR methods focusing on the restoration quality. Track 2 assumes a more challenging environment with lower frame rates, casting spatio-temporal SR problem. In each competition, 247 and 223 participants have registered, respectively. During the final testing phase, 14 teams competed in each track to achieve state-of-the-art performance on video SR tasks. © 2021, CC BY-NC-ND.

关键词： Optical resolving power

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Wenwang: Toward Effectively Generating Code Beyond Standalone Functions via Generative Pre-trained Models

引用

ACM Transactions on software engineering and Methodology 1000年

作者： Hao Yu Bo Shen Jiaxin Zhang Shaoxin Lin Lin Li Guangtai Liang Ying Li Qianxiang Wang Tao Xie The Hong Kong University of Science and Technology China Huawei Cloud Computing Technologies Co. Ltd. China Huawei Noah’s Ark Lab China National Research Center of Software Engineering Peking University China Key Lab of HCST (PKU) MOE SCS Peking University China

Code generation models based on the pre-training and fine-tuning paradigm have been increasingly attempted by both academia and industry, resulting in well-known industrial models such as Codex, CodeGen, and PanGu-Coder. After being pre-trained on a large-scale corpus of code, a model is further fine-tuned with datasets specifically for the target downstream task, e.g., generating code from natural language description. The target code being generated can be classified into two types: a standalone function, i.e., a function that invokes or accesses only built-in functions and standard libraries, and a non-standalone function, i.e., a function that invokes or accesses user-defined functions or third-party *** effectively generate code especially non-standalone functions (largely ignored by existing work), in this article, we present Wenwang, an approach to improving the capability of a pre-trained model on generating code beyond standalone functions. Wenwang consists of two components: a fine-tuning dataset named WenwangData and a fine-tuned model named WenwangCoder. Compared with existing fine-tuning datasets, WenwangData additionally covers non-standalone functions. Besides the docstring and code snippet for a function, WenwangData also includes its contextual information collected via program analysis. Based on PanGu-Coder, we produce WenwangCoder by fine-tuning PanGu-Coder on WenwangData with our context-aware fine-tuning technique so that the contextual information can be fully leveraged during code generation. On CoderEval and HumanEval, WenwangCoder outperforms three state-of-the-art models with similar parameter sizes (at the scale of around 300M), namely CodeGen, PanGu-Coder, and PanGu-FT. Although WenwangCoder does not outperform ChatGPT on HumanEval, WenwangCoder with smaller model parameter sizes can achieve similar effects to ChatGPT on CoderEval. Our experimental results also shed light on a number of promising optimization directions based on

关键词： Code Generation Pre-trained Language Models Fine-tuning Dataset

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BCS-Net: Boundary, Context and Semantic for Automatic COVID-19 Lung Infection Segmentation from CT Images

arXiv

引用

arXiv 2022年

作者： Cong, Runmin Yang, Haowei Jiang, Qiuping Gao, Wei Li, Haisheng Wang, Cong Zhao, Yao Kwong, Sam The Institute of Information Science Beijing Jiaotong University Beijing100044 China Beijing Key Laboratory of Big Data Technology for Food Safety Beijing Technology and Business University Beijing100048 China The Department of Computer Science City University of Hong Kong Hong Kong The Beijing Key Laboratory of Advanced Information Science and Network Technology Beijing100044 China The School of Information Science and Engineering Ningbo University Ningbo315211 China The School of Electronic and Computer Engineering Peking University Shenzhen Graduate School Shenzhen518055 China Peng Cheng Laboratory Shenzhen518055 China The Distributed and Parallel Software Lab Huawei Technologies Shenzhen518129 China The City University of Hong Kong Shenzhen Research Institute Shenzhen51800 China

The spread of COVID-19 has brought a huge disaster to the world, and the automatic segmentation of infection regions can help doctors to make diagnosis quickly and reduce workload. However, there are several challenges for the accurate and complete segmentation, such as the scattered infection area distribution, complex background noises, and blurred segmentation boundaries. To this end, in this paper, we propose a novel network for automatic COVID-19 lung infection segmentation from CT images, named BCS-Net, which considers the boundary, context, and semantic attributes. The BCS-Net follows an encoder-decoder architecture, and more designs focus on the decoder stage that includes three progressively Boundary-Context-Semantic Reconstruction (BCSR) blocks. In each BCSR block, the attention-guided global context (AGGC) module is designed to learn the most valuable encoder features for decoder by highlighting the important spatial and boundary locations and modeling the global context dependence. Besides, a semantic guidance (SG) unit generates the semantic guidance map to refine the decoder features by aggregating multi-scale high-level features at the intermediate resolution. Extensive experiments demonstrate that our proposed framework outperforms the existing competitors both qualitatively and quantitatively. © 2022, CC BY-NC-SA.

关键词： COVID-19

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NTIRE 2022 Challenge on Efficient Super-Resolution: Methods and Results

arXiv

引用

arXiv 2022年

作者： Li, Yawei Zhang, Kai Timofte, Radu Van Gool, Luc Kong, Fangyuan Li, Mingxi Liu, Songwei Du, Zongcai Liu, Ding Zhou, Chenhui Chen, Jingyi Han, Qingrui Li, Zheyuan Liu, Yingqi Chen, Xiangyu Cai, Haoming Qiao, Yu Dong, Chao Sun, Long Pan, Jinshan Zhu, Yi Zong, Zhikai Liu, Xiaoxiao Hui, Zheng Yang, Tao Ren, Peiran Xie, Xuansong Hua, Xian-Sheng Wang, Yanbo Ji, Xiaozhong Lin, Chuming Luo, Donghao Tai, Ying Wang, Chengjie Zhang, Zhizhong Xie, Yuan Cheng, Shen Luo, Ziwei Yu, Lei Wen, Zhihong Wu, Qi Li, Youwei Fan, Haoqiang Sun, Jian Liu, Shuaicheng Huang, Yuanfei Jin, Meiguang Huang, Hua Liu, Jing Zhang, Xinjian Wang, Yan Long, Lingshun Li, Gen Zhang, Yuanfan Cao, Zuowei Sun, Lei Alexander, Panaetov Wang, Yucong Cai, Minjie Wang, Li Tian, Lu Wang, Zheyuan Ma, Hongbing Liu, Jie Chen, Chao Cai, Yidong Tang, Jie Wu, Gangshan Wang, Weiran Huang, Shirui Lu, Honglei Liu, Huan Wang, Keyan Chen, Jun Chen, Shi Miao, Yuchun Huang, Zimo Zhang, Lefei Ayazoglu, Mustafa Xiong, Wei Xiong, Chengyi Wang, Fei Li, Hao Wen, Ruimian Yang, Zhijing Zou, Wenbin Zheng, Weixin Ye, Tian Zhang, Yuncheng Kong, Xiangzhen Arora, Aditya Zamir, Syed Waqas Khan, Salman Hayat, Munawar Khan, Fahad Shahbaz Gao, Dandan Zhou, Dengwen Ning, Qian Tang, Jingzhu Huang, Han Wang, Yufei Peng, Zhangheng Li, Haobo Guan, Wenxue Gong, Shenghua Li, Xin Liu, Jun Wang, Wanjun Zeng, Kun Lin, Hanjiang Chen, Xinyu Fang, Jinsheng Zhang, Shuhao Zhang, Yuhao Sinha, Abhishek Kumar Moorthi, S. Manthira Dhar, Debajyoti Yang, Hao-Hsiang Huang, Zhi-Kai Chen, Wei-Ting Chang, Hua-En Kuo, Sy-Yen Tan, Wei Chen, Hao Xu, Qian Narang, Pratik Singh, Usneek Sameen, Syed Khaitan, Harsh Yinghua, Liu Tianlin, Zhang Xiaoming, Zhang Meng, Dingxuan Tian, Chunwei Morshed, Mashrur M. Ahsan, Ahmad Omar Computer Vision Lab ETH Zurich Switzerland University of Würzburg Germany ByteDance Shenzhen China State Key Laboratory for Novel Software Technology Nanjing University China ByteDance Inc China NetEase Inc. China Shenzhen Institutes of Advanced Technology CAS China University of Macau China Shanghai AI Lab Shanghai China Nanjing University of Science and Technology China Amazon Web Services United States China Alibaba DAMO Academy EFC Yuhang District Zhejiang Hangzhou China East China Normal University China Youtu Lab Tencent China Megvii Technology China University of Electronic Science and Technology of China China School of Artificial Intelligence Beijing Normal University China Alibaba Group China Bilibili AI China Nankai-Baidu Joint Lab Nankai University Tianjin China Platform Technologies Tencent Online Video China Higher School of Economics Russia Huawei Moscow Research Center Russia Hunan University China Xidian University China Xilinx Technology Beijing Limited China College of Information Science and Engineering Xinjiang University Urumqi China Department of Electronic Engineering Tsinghua University Beijing China Nanjing University China McMaster University Canada School of Telecommunication Engineering Xidian University Xi’an China School of Computer Science Wuhan University Wuhan China School of Mathematical Science University of Electronic Science and Technology of China Chengdu China School of Computer Science The University of Sydney Sydney Australia Aselsan Research Ankara Turkey School of Electronic and Information Engineering South-Central University for Nationalities Wuhan China Guangdong University of Technology China Fujian Normal University Fuzhou University Jimei University China Design Group China Abu Dhabi United Arab Emirates Monash University Melbourne Australia Mohamed bin Zayed University of AI United Arab Emirates North China Electric Power University Changping District Beijing China The School of Art

This paper reviews the NTIRE 2022 challenge on efficient single image super-resolution with focus on the proposed solutions and results. The task of the challenge was to super-resolve an input image with a magnification factor of ×4 based on pairs of low and corresponding high resolution images. The aim was to design a network for single image super-resolution that achieved improvement of efficiency measured according to several metrics including runtime, parameters, FLOPs, activations, and memory consumption while at least maintaining the PSNR of 29.00dB on DIV2K validation set. IMDN is set as the baseline for efficiency measurement. The challenge had 3 tracks including the main track (runtime), sub-track one (model complexity), and sub-track two (overall performance). In the main track, the practical runtime performance of the submissions was evaluated. The rank of the teams were determined directly by the absolute value of the average runtime on the validation set and test set. In sub-track one, the number of parameters and FLOPs were considered. And the individual rankings of the two metrics were summed up to determine a final ranking in this track. In sub-track two, all of the five metrics mentioned in the description of the challenge including runtime, parameter count, FLOPs, activations, and memory consumption were considered. Similar to sub-track one, the rankings of five metrics were summed up to determine a final ranking. The challenge had 303 registered participants, and 43 teams made valid submissions. They gauge the state-of-the-art in efficient single image super-resolution. © 2022, CC BY.

关键词： Chemical activation

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DPA-2: a large atomic model as a multi-task learner

arXiv

引用

arXiv 2023年

作者： Zhang, Duo Liu, Xinzijian Zhang, Xiangyu Zhang, Chengqian Cai, Chun Bi, Hangrui Du, Yiming Qin, Xuejian Peng, Anyang Huang, Jiameng Li, Bowen Shan, Yifan Zeng, Jinzhe Zhang, Yuzhi Liu, Siyuan Li, Yifan Chang, Junhan Wang, Xinyan Zhou, Shuo Liu, Jianchuan Luo, Xiaoshan Wang, Zhenyu Jiang, Wanrun Wu, Jing Yang, Yudi Yang, Jiyuan Yang, Manyi Gong, Fu-Qiang Zhang, Linshuang Shi, Mengchao Dai, Fu-Zhi York, Darrin M. Liu, Shi Zhu, Tong Zhong, Zhicheng Lv, Jian Cheng, Jun Jia, Weile Chen, Mohan Ke, Guolin Weinan, E. Zhang, Linfeng Wang, Han AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China CAS Key Laboratory of Magnetic Materials and Devices Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of Sciences Ningbo315201 China School of Electronics Engineering and Computer Science Peking University Beijing100871 China Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development School of Chemistry and Molecular Engineering East China Normal University Shanghai200062 China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States Department of Chemistry Princeton University PrincetonNJ08540 United States College of Chemistry and Molecular Engineering Peking University Beijing100871 China Yuanpei College Peking University Beijing100871 China School of Electrical Engineering and Electronic Information Xihua University Chengdu610039 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China Key Laboratory for Quantum Materials of Zhejiang Province Department of Physics School of Science Westlake University Zhejiang Hangzhou310030 China Atomistic Simulations Italia

The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with the accuracy of ab initio electronic structure methods. However, the model generation process remains a bottleneck for large-scale applications. We propose a shift towards a model-centric ecosystem, wherein a large atomic model (LAM), pre-trained across multiple disciplines, can be efficiently fine-tuned and distilled for various downstream tasks, thereby establishing a new framework for molecular modeling. In this study, we introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on a diverse array of chemical and materials systems using a multi-task approach, DPA-2 demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning methodologies. Our approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research. Copyright © 2023, The Authors. All rights reserved.

关键词： Multi-task learning

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